3-[[6-[[2-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C22H16F3N5O — CID 66970953

IUPAC3-[[6-[[2-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cnc2[nH]cc(Cc3ccc(NCc4ccccc4OC(F)(F)F)nc3)c2c1
InChIInChI=1S/C22H16F3N5O/c23-22(24,25)31-19-4-2-1-3-16(19)12-28-20-6-5-14(10-27-20)7-17-13-30-21-18(17)8-15(9-26)11-29-21/h1-6,8,10-11,13H,7,12H2,(H,27,28)(H,29,30)
InChIKeyIHGXGWGPAARPNQ-UHFFFAOYSA-N
MW423.40 g/mol
LogP4.93
Rot. Bonds6

About 3-[[6-[[2-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

3-[[6-[[2-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 66970953) has the molecular formula C22H16F3N5O and a molecular weight of 423.40 g/mol. Its IUPAC name is 3-[[6-[[2-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-[[6-[[2-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID66970953
Molecular FormulaC22H16F3N5O
Molecular Weight423.40 g/mol
Exact Mass423.13
IUPAC Name3-[[6-[[2-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cnc2[nH]cc(Cc3ccc(NCc4ccccc4OC(F)(F)F)nc3)c2c1
InChIInChI=1S/C22H16F3N5O/c23-22(24,25)31-19-4-2-1-3-16(19)12-28-20-6-5-14(10-27-20)7-17-13-30-21-18(17)8-15(9-26)11-29-21/h1-6,8,10-11,13H,7,12H2,(H,27,28)(H,29,30)
InChIKeyIHGXGWGPAARPNQ-UHFFFAOYSA-N
XLogP4.93
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[2-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3-[[6-[[2-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 66970953) is 3-[[6-[[2-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3-[[6-[[2-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3-[[6-[[2-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is N#Cc1cnc2[nH]cc(Cc3ccc(NCc4ccccc4OC(F)(F)F)nc3)c2c1.
What is the InChIKey of 3-[[6-[[2-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is IHGXGWGPAARPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O/c23-22(24,25)31-19-4-2-1-3-16(19)12-28-20-6-5-14(10-27-20)7-17-13-30-21-18(17)8-15(9-26)11-29-21/h1-6,8,10-11,13H,7,12H2,(H,27,28)(H,29,30).
What are the key properties of 3-[[6-[[2-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
3-[[6-[[2-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 423.40 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[2-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 66970953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).